[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C19H28F3N3O4 — CID 135251202

IUPAC[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C19H28F3N3O4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22/h4,7,13,15,26H,5-6,8-12H2,1-3H3/t13?,15-/m1/s1
InChIKeyDVONKYFVWAUMQY-AWKYBWMHSA-N
MW419.44 g/mol
LogP3.04
Rot. Bonds3

About [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251202) has the molecular formula C19H28F3N3O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251202
Molecular FormulaC19H28F3N3O4
Molecular Weight419.44 g/mol
Exact Mass419.20
IUPAC Name[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1
InChIInChI=1S/C19H28F3N3O4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22/h4,7,13,15,26H,5-6,8-12H2,1-3H3/t13?,15-/m1/s1
InChIKeyDVONKYFVWAUMQY-AWKYBWMHSA-N
XLogP3.04
TPSA76.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251202) is [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)c1ccn(C2COC3(CCN(C(=O)O[C@H](CO)C(F)(F)F)CC3)C2)n1.
What is the InChIKey of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is DVONKYFVWAUMQY-AWKYBWMHSA-N. The full InChI is InChI=1S/C19H28F3N3O4/c1-17(2,3)14-4-7-25(23-14)13-10-18(28-12-13)5-8-24(9-6-18)16(27)29-15(11-26)19(20,21)22/h4,7,13,15,26H,5-6,8-12H2,1-3H3/t13?,15-/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-(3-tert-butylpyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).